3-[(3,4-dimethylphenoxy)methyl]-4-methoxy-N-(4-phenylbutan-2-yl)benzamide

C27H31NO3 — CID 133178361

IUPAC3-[(3,4-dimethylphenoxy)methyl]-4-methoxy-N-(4-phenylbutan-2-yl)benzamide
SMILESCOc1ccc(C(=O)NC(C)CCc2ccccc2)cc1COc1ccc(C)c(C)c1
InChIInChI=1S/C27H31NO3/c1-19-10-14-25(16-20(19)2)31-18-24-17-23(13-15-26(24)30-4)27(29)28-21(3)11-12-22-8-6-5-7-9-22/h5-10,13-17,21H,11-12,18H2,1-4H3,(H,28,29)
InChIKeyKHHGXZAOJVIGKM-UHFFFAOYSA-N
MW417.55 g/mol
LogP5.64
Rot. Bonds9

About 3-[(3,4-dimethylphenoxy)methyl]-4-methoxy-N-(4-phenylbutan-2-yl)benzamide

3-[(3,4-dimethylphenoxy)methyl]-4-methoxy-N-(4-phenylbutan-2-yl)benzamide (PubChem CID 133178361) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenoxy)methyl]-4-methoxy-N-(4-phenylbutan-2-yl)benzamide.

Molecular Properties

Compound Name3-[(3,4-dimethylphenoxy)methyl]-4-methoxy-N-(4-phenylbutan-2-yl)benzamide
PubChem CID133178361
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name3-[(3,4-dimethylphenoxy)methyl]-4-methoxy-N-(4-phenylbutan-2-yl)benzamide
SMILESCOc1ccc(C(=O)NC(C)CCc2ccccc2)cc1COc1ccc(C)c(C)c1
InChIInChI=1S/C27H31NO3/c1-19-10-14-25(16-20(19)2)31-18-24-17-23(13-15-26(24)30-4)27(29)28-21(3)11-12-22-8-6-5-7-9-22/h5-10,13-17,21H,11-12,18H2,1-4H3,(H,28,29)
InChIKeyKHHGXZAOJVIGKM-UHFFFAOYSA-N
XLogP5.64
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-3-(phenoxymethyl)-N-(4-phenylbutan-2-yl)benzamide
CID 133149991
4-methoxy-N-(4-phenylbutan-2-yl)-3-[(2,3,5-trimethylphenoxy)methyl]benzamide
CID 133178353
4-ethoxy-3-[(3-methoxyphenoxy)methyl]-N-(4-phenylbutan-2-yl)benzamide
CID 133254130
3,4-dimethyl-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 903724
3-[(3,4-dimethylphenoxy)methyl]-4-ethoxy-N-(1-methoxypropan-2-yl)benzamide
CID 133254157
4-ethoxy-3-methoxy-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 1243127
4-methoxy-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 854833
4-methoxy-3-[(4-methylphenoxy)methyl]-N-(1-phenylethyl)benzamide
CID 133150012
3,4-diethoxy-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 798797
[4-(4-phenylbutan-2-ylcarbamoyl)phenyl] acetate
CID 3865423
4-methoxy-3-(methylsulfamoyl)-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 40742244
3,4-dimethoxy-N-(1-phenylpropan-2-yl)benzamide
CID 2843229

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylphenoxy)methyl]-4-methoxy-N-(4-phenylbutan-2-yl)benzamide?
The IUPAC name of 3-[(3,4-dimethylphenoxy)methyl]-4-methoxy-N-(4-phenylbutan-2-yl)benzamide (CID 133178361) is 3-[(3,4-dimethylphenoxy)methyl]-4-methoxy-N-(4-phenylbutan-2-yl)benzamide.
What is the SMILES notation for 3-[(3,4-dimethylphenoxy)methyl]-4-methoxy-N-(4-phenylbutan-2-yl)benzamide?
The canonical SMILES for 3-[(3,4-dimethylphenoxy)methyl]-4-methoxy-N-(4-phenylbutan-2-yl)benzamide is COc1ccc(C(=O)NC(C)CCc2ccccc2)cc1COc1ccc(C)c(C)c1.
What is the InChIKey of 3-[(3,4-dimethylphenoxy)methyl]-4-methoxy-N-(4-phenylbutan-2-yl)benzamide?
The InChIKey is KHHGXZAOJVIGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3/c1-19-10-14-25(16-20(19)2)31-18-24-17-23(13-15-26(24)30-4)27(29)28-21(3)11-12-22-8-6-5-7-9-22/h5-10,13-17,21H,11-12,18H2,1-4H3,(H,28,29).
What are the key properties of 3-[(3,4-dimethylphenoxy)methyl]-4-methoxy-N-(4-phenylbutan-2-yl)benzamide?
3-[(3,4-dimethylphenoxy)methyl]-4-methoxy-N-(4-phenylbutan-2-yl)benzamide has a molecular weight of 417.55 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylphenoxy)methyl]-4-methoxy-N-(4-phenylbutan-2-yl)benzamide is sourced from PubChem (CID 133178361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).